2-{4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}acetic acid

• ChemBase ID: 489201
• Molecular Formular: C17H21N3O3
• Molecular Mass: 315.36694
• Monoisotopic Mass: 315.15829155
• SMILES: c1(c([nH]nc1)C1CCN(CC(=O)O)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1cn[nH]c1C1CCN(CC1)CC(=O)O
• InChI: InChI=1S/C17H21N3O3/c1-23-14-4-2-3-13(9-14)15-10-18-19-17(15)12-5-7-20(8-6-12)11-16(21)22/h2-4,9-10,12H,5-8,11H2,1H3,(H,18,19)(H,21,22)
• InChIKey: AYBVLRPLLCNLFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}acetic acid
• IUPAC Traditional name: {4-[4-(3-methoxyphenyl)-2H-pyrazol-3-yl]piperidin-1-yl}acetic acid
• Synonyms: {4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.1909202
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.155342
• LogD (pH = 7.4): -1.1567937
• Log P: -1.1552469
• Molar Refractivity: 88.0996 cm^3
• Polarizability: 34.718727 Å^3
• Polar Surface Area: 78.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.87
• LOG S: -5.17
• Polar Surface Area: 78.45 Å^2
• Rotatable Bonds: 5